ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate

C36H39ClFN3O3 — CID 67225871

About ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate (PubChem CID 67225871) has the molecular formula C36H39ClFN3O3 and a molecular weight of 616.18 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate
• PubChem CID: 67225871
• Molecular Formula: C36H39ClFN3O3
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.27
• IUPAC Name: ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate
• SMILES: CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc(F)c2[nH]ccc2c1
• InChI: InChI=1S/C36H39ClFN3O3/c1-4-43-35(42)30-10-9-28(20-33(30)44-29-19-25-12-14-39-34(25)32(38)21-29)41-17-15-40(16-18-41)23-26-11-13-36(2,3)22-31(26)24-5-7-27(37)8-6-24/h5-10,12,14,19-21,39H,4,11,13,15-18,22-23H2,1-3H3
• InChIKey: ICXDDCOTGAIFLT-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate?

The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate (CID 67225871) is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate.

What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate?

The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc(F)c2[nH]ccc2c1.

What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate?

The InChIKey is ICXDDCOTGAIFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN3O3/c1-4-43-35(42)30-10-9-28(20-33(30)44-29-19-25-12-14-39-34(25)32(38)21-29)41-17-15-40(16-18-41)23-26-11-13-36(2,3)22-31(26)24-5-7-27(37)8-6-24/h5-10,12,14,19-21,39H,4,11,13,15-18,22-23H2,1-3H3.

What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate?

ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate has a molecular weight of 616.18 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indol-5-yl)oxy]benzoate is sourced from PubChem (CID 67225871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).